2-[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]-2-methylpentan-3-one

C15H26O3 — CID 57227689

IUPAC2-[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]-2-methylpentan-3-one
SMILESCCC(=O)C(C)(C)[C@@H]1CCOC2(CCCCC2)O1
InChIInChI=1S/C15H26O3/c1-4-12(16)14(2,3)13-8-11-17-15(18-13)9-6-5-7-10-15/h13H,4-11H2,1-3H3/t13-/m0/s1
InChIKeyPUKZBKQHLPYUEE-ZDUSSCGKSA-N
MW254.37 g/mol
LogP3.46
Rot. Bonds3

About 2-[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]-2-methylpentan-3-one

2-[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]-2-methylpentan-3-one (PubChem CID 57227689) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]-2-methylpentan-3-one.

Molecular Properties

Compound Name2-[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]-2-methylpentan-3-one
PubChem CID57227689
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name2-[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]-2-methylpentan-3-one
SMILESCCC(=O)C(C)(C)[C@@H]1CCOC2(CCCCC2)O1
InChIInChI=1S/C15H26O3/c1-4-12(16)14(2,3)13-8-11-17-15(18-13)9-6-5-7-10-15/h13H,4-11H2,1-3H3/t13-/m0/s1
InChIKeyPUKZBKQHLPYUEE-ZDUSSCGKSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]-2-methylpentan-3-one?
The IUPAC name of 2-[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]-2-methylpentan-3-one (CID 57227689) is 2-[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]-2-methylpentan-3-one.
What is the SMILES notation for 2-[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]-2-methylpentan-3-one?
The canonical SMILES for 2-[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]-2-methylpentan-3-one is CCC(=O)C(C)(C)[C@@H]1CCOC2(CCCCC2)O1.
What is the InChIKey of 2-[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]-2-methylpentan-3-one?
The InChIKey is PUKZBKQHLPYUEE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H26O3/c1-4-12(16)14(2,3)13-8-11-17-15(18-13)9-6-5-7-10-15/h13H,4-11H2,1-3H3/t13-/m0/s1.
What are the key properties of 2-[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]-2-methylpentan-3-one?
2-[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]-2-methylpentan-3-one has a molecular weight of 254.37 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-1,5-dioxaspiro[5.5]undecan-4-yl]-2-methylpentan-3-one is sourced from PubChem (CID 57227689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).